Information card for entry 8000163

Structure parameters

• Formula: C20 H12 F6 O4
• Calculated formula: C20 H12 F6 O4
• Title of publication: Photodimerization Mechanism of Bis(3,4,5-trifluorobenzyl) (E,E)-Muconate in a Columnar Assembly in the Crystalline State
• Authors of publication: Mori, Yutaka; Matsumoto, Akikazu
• Journal of publication: Chemistry Letters
• Year of publication: 2007
• Journal volume: 36
• Journal issue: 4
• Pages of publication: 510
• a: 3.966 ± 0.002 Å
• b: 20.041 ± 0.01 Å
• c: 11.556 ± 0.006 Å
• α: 90°
• β: 96.784 ± 0.015°
• γ: 90°
• Cell volume: 912.1 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1015
• Residual factor for significantly intense reflections: 0.0697
• Weighted residual factors for significantly intense reflections: 0.1943
• Weighted residual factors for all reflections included in the refinement: 0.2075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No